1-(6-methylhept-5-en-2-yl)-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 472446
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: c1(nnn(c1)C1CCN(CC1)C(CCC=C(C)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1)CCC=C(C)C
• InChI: InChI=1S/C21H35N5O/c1-17(2)8-7-9-18(3)24-14-10-19(11-15-24)26-16-20(22-23-26)21(27)25-12-5-4-6-13-25/h8,16,18-19H,4-7,9-15H2,1-3H3
• InChIKey: MTNWKAMCCBNWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylhept-5-en-2-yl)-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-(6-methylhept-5-en-2-yl)-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(1,5-dimethyl-4-hexen-1-yl)-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.30810225
• LogD (pH = 7.4): 0.92661715
• Log P: 3.0922961
• Molar Refractivity: 122.3043 cm^3
• Polarizability: 41.997223 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -4.26
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6